Calculator

Features of hotbit

• Self-consistent and non-self-consistent DFTB energies and forces
• Normal periodic calculations with k-point sampling
• Generalized periodicities using revised Bloch's theorem
  • material distortions
  • reduced computational costs in surface and edge simulations
• Electronic structure analysis
  • Mulliken charge analysis (total or decomposed charges)
  • Jellium analysis (superatomic orbitals)
  • Various bonding analysis tools
• Linear response (LR-TD-DFTB)

Hotbit shell guide

• Hotbit shell guide provides documentation, source code listing, and examples within the command shell. The shell guide is the reason why this wiki contains little info and examples.

#info on using the guide
~>hotbit 

• Few examples on usage:

# help
~>hotbit -h
# list classes within hotbit
~>hotbit
# print doc of Hotbit calculator class
~>hotbit Hotbit 
# print syntax and doc for Hotbit.get_potential_energy -method
~>hotbit Hotbit.get_potential_energy 
# list the source code
~>hotbit -l KSAllElectron
# list examples
~>hotbit -e
# copy example to present directory
~>hotbit -e AuAu_parametrization

• In the guide:
  • calc is an alias for hotbit (as above)
  • the instance of class Repulsion has an alias calc.rep, according to the map here. The same applies for all other classes as well.

Calculator

• For help on calculator parameters, use the hotbit shell guide:

~>hotbit Hotbit

• Units as viewed from outside are eV and Ångström, since hotbit is an ASE calculator.
• Units used inside the calculator are atomic units (Hartree and Bohr).
• For memory estimate, run script with

~>python scripy.py --dry-run